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3,4,5,11,12,21,22,23-Octahydroxy-13-[[5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 44733d6f-7138-4a30-ada3-a758fa2d49d7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3,4,5,11,12,21,22,23-octahydroxy-13-[[5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
SMILES (Canonical) CC1=C(C2=C(C(=C1OC3C(C(C4C(O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)C)OC(CC2=O)C7=CC=C(C=C7)OC)O
SMILES (Isomeric) CC1=C(C2=C(C(=C1OC3C(C(C4C(O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)C)OC(CC2=O)C7=CC=C(C=C7)OC)O
InChI InChI=1S/C38H34O18/c1-12-26(42)25-18(39)10-21(14-4-6-15(51-3)7-5-14)53-34(25)13(2)33(12)56-38-32(48)31(47)35-22(54-38)11-52-36(49)16-8-19(40)27(43)29(45)23(16)24-17(37(50)55-35)9-20(41)28(44)30(24)46/h4-9,21-22,31-32,35,38,40-48H,10-11H2,1-3H3
InChI Key IJVZAWXMSBYNOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H34O18
Molecular Weight 778.70 g/mol
Exact Mass 778.17451423 g/mol
Topological Polar Surface Area (TPSA) 289.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,5,11,12,21,22,23-Octahydroxy-13-[[5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5114 51.14%
Caco-2 - 0.8689 86.89%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6624 66.24%
OATP2B1 inhibitior + 0.5676 56.76%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7036 70.36%
P-glycoprotein inhibitior + 0.7277 72.77%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7016 70.16%
CYP2C9 substrate - 0.8142 81.42%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.8892 88.92%
CYP2C19 inhibition - 0.9406 94.06%
CYP2D6 inhibition - 0.9150 91.50%
CYP1A2 inhibition - 0.9072 90.72%
CYP2C8 inhibition + 0.7123 71.23%
CYP inhibitory promiscuity - 0.8175 81.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6576 65.76%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.8392 83.92%
Skin corrosion - 0.9529 95.29%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7745 77.45%
Micronuclear + 0.7433 74.33%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9319 93.19%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6829 68.29%
Acute Oral Toxicity (c) III 0.6539 65.39%
Estrogen receptor binding + 0.8084 80.84%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.6904 69.04%
Aromatase binding + 0.6398 63.98%
PPAR gamma + 0.6613 66.13%
Honey bee toxicity - 0.7551 75.51%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8845 88.45%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.27% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.94% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.27% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.42% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.34% 99.15%
CHEMBL2581 P07339 Cathepsin D 95.01% 98.95%
CHEMBL4208 P20618 Proteasome component C5 93.46% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.30% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.72% 89.00%
CHEMBL2535 P11166 Glucose transporter 89.57% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.53% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.74% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.52% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 86.84% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.46% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.69% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.26% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.47% 96.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.17% 96.21%
CHEMBL4581 P52732 Kinesin-like protein 1 83.05% 93.18%
CHEMBL2056 P21728 Dopamine D1 receptor 82.52% 91.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.05% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.66% 97.21%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Miconia myriantha

Cross-Links

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PubChem 73156296
LOTUS LTS0104118
wikiData Q105114170